(1S)-1-[4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanol

C17H26N2O — CID 81199998

IUPAC(1S)-1-[4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanol
SMILESC[C@H](O)c1ccc(N2CCC3C(CCCN3C)C2)cc1
InChIInChI=1S/C17H26N2O/c1-13(20)14-5-7-16(8-6-14)19-11-9-17-15(12-19)4-3-10-18(17)2/h5-8,13,15,17,20H,3-4,9-12H2,1-2H3/t13-,15?,17?/m0/s1
InChIKeyAWPDUXGPTOOSAF-KTAKPFMOSA-N
MW274.41 g/mol
LogP2.66
Rot. Bonds2

About (1S)-1-[4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanol

(1S)-1-[4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanol (PubChem CID 81199998) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is (1S)-1-[4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanol
PubChem CID81199998
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name(1S)-1-[4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanol
SMILESC[C@H](O)c1ccc(N2CCC3C(CCCN3C)C2)cc1
InChIInChI=1S/C17H26N2O/c1-13(20)14-5-7-16(8-6-14)19-11-9-17-15(12-19)4-3-10-18(17)2/h5-8,13,15,17,20H,3-4,9-12H2,1-2H3/t13-,15?,17?/m0/s1
InChIKeyAWPDUXGPTOOSAF-KTAKPFMOSA-N
XLogP2.66
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanol
CID 81199057
1-[4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine
CID 81198752
(1R)-1-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)phenyl]ethanol
CID 115560514
1-[5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-2-pyridinyl]propan-1-ol
CID 115940504
(1R)-1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]ethanol
CID 102727152
1-[2-chloro-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine
CID 81199647
1-[1-[4-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol
CID 103942840
2-amino-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid
CID 81199834
1-[4-[(1S)-1-hydroxyethyl]phenyl]piperidin-4-ol
CID 63370794
(1S)-1-[4-(4-propan-2-ylazepan-1-yl)phenyl]ethanol
CID 78992796
(1R)-1-[4-(3-methoxypiperidin-1-yl)phenyl]ethanol
CID 102960094
1-[1-[4-[(1S)-1-hydroxyethyl]phenyl]piperidin-4-yl]ethanol
CID 106836524

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanol?
The IUPAC name of (1S)-1-[4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanol (CID 81199998) is (1S)-1-[4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanol?
The canonical SMILES for (1S)-1-[4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanol is C[C@H](O)c1ccc(N2CCC3C(CCCN3C)C2)cc1.
What is the InChIKey of (1S)-1-[4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanol?
The InChIKey is AWPDUXGPTOOSAF-KTAKPFMOSA-N. The full InChI is InChI=1S/C17H26N2O/c1-13(20)14-5-7-16(8-6-14)19-11-9-17-15(12-19)4-3-10-18(17)2/h5-8,13,15,17,20H,3-4,9-12H2,1-2H3/t13-,15?,17?/m0/s1.
What are the key properties of (1S)-1-[4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanol?
(1S)-1-[4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanol has a molecular weight of 274.41 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanol is sourced from PubChem (CID 81199998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).